(3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea

C13H16N6O2 — CID 141494944

IUPAC(3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea
SMILESCC1=NNC(=O)N(NNC(=O)/N=C/Cc2ccccc2)C1
InChIInChI=1S/C13H16N6O2/c1-10-9-19(13(21)17-15-10)18-16-12(20)14-8-7-11-5-3-2-4-6-11/h2-6,8,18H,7,9H2,1H3,(H,16,20)(H,17,21)/b14-8+
InChIKeySWBJRPLMUWMNLD-RIYZIHGNSA-N
MW288.31 g/mol
LogP0.83
Rot. Bonds4

About (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea

(3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea (PubChem CID 141494944) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea.

Molecular Properties

Compound Name(3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea
PubChem CID141494944
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name(3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea
SMILESCC1=NNC(=O)N(NNC(=O)/N=C/Cc2ccccc2)C1
InChIInChI=1S/C13H16N6O2/c1-10-9-19(13(21)17-15-10)18-16-12(20)14-8-7-11-5-3-2-4-6-11/h2-6,8,18H,7,9H2,1H3,(H,16,20)(H,17,21)/b14-8+
InChIKeySWBJRPLMUWMNLD-RIYZIHGNSA-N
XLogP0.83
TPSA98.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea?
The IUPAC name of (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea (CID 141494944) is (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea.
What is the SMILES notation for (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea?
The canonical SMILES for (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea is CC1=NNC(=O)N(NNC(=O)/N=C/Cc2ccccc2)C1.
What is the InChIKey of (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea?
The InChIKey is SWBJRPLMUWMNLD-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-10-9-19(13(21)17-15-10)18-16-12(20)14-8-7-11-5-3-2-4-6-11/h2-6,8,18H,7,9H2,1H3,(H,16,20)(H,17,21)/b14-8+.
What are the key properties of (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea?
(3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea has a molecular weight of 288.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)amino]-3-(2-phenylethylidene)urea is sourced from PubChem (CID 141494944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).